UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxylic 4-[(1-ethylbenzimidazol-2-yl)sul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.24 9.75 -49.31 1 6 -1 91 398.489 5 ↓
Lo Low (pH 4.5-6) 4.24 10.2 -53.17 2 6 0 92 399.497 5 ↓

Analogs

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Popular Name: 3-methyl-4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxylic 3-methyl-4-[(1-methylbenzimidazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.86 8.84 -49.62 1 6 -1 91 384.462 4 ↓
Lo Low (pH 4.5-6) 3.86 9.29 -54.15 2 6 0 92 385.47 4 ↓

Analogs

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Popular Name: 4-[(1-hexylbenzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxylic 4-[(1-hexylbenzimidazol-2-yl)sul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.31 12.84 -48.82 1 6 -1 91 454.597 9 ↓
Lo Low (pH 4.5-6) 6.31 13.29 -53.32 2 6 0 92 455.605 9 ↓

Analogs

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Popular Name: 4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxy 4-[(6-methoxy-1H-benzimidazol-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.82 6.46 -48.35 2 7 -1 111 400.461 5 ↓

Analogs

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Popular Name: 4-[(1-isobutylbenzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxylic 4-[(1-isobutylbenzimidazol-2-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.98 10.68 -49.4 1 6 -1 91 426.543 6 ↓
Lo Low (pH 4.5-6) 4.98 11.35 -53.62 2 6 0 92 427.551 6 ↓

Analogs

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Popular Name: 4-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-ca 4-[[1-(2-methoxyethyl)benzimidaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.84 8.8 -48.76 1 7 -1 100 428.515 7 ↓
Lo Low (pH 4.5-6) 3.84 9.25 -54.11 2 7 0 101 429.523 7 ↓

Analogs

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Popular Name: 4-[(1-allylbenzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridine-2-carboxylic 4-[(1-allylbenzimidazol-2-yl)sul…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.50 10.31 -50.05 1 6 -1 91 410.5 6 ↓
Lo Low (pH 4.5-6) 4.50 10.76 -53.88 2 6 0 92 411.508 6 ↓

Analogs

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Popular Name: 4-[(5-ethoxycarbonyl-1-ethyl-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-6-oxo-7H-thieno[5,4-b]pyridi 4-[(5-ethoxycarbonyl-1-ethyl-ben…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.76 11.3 -51.72 1 8 -1 117 470.552 8 ↓
Lo Low (pH 4.5-6) 4.76 11.75 -57.6 2 8 0 118 471.56 8 ↓

Parameters Provided:

ring.id = 117732
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 117732 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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